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It is totally awesome and grateful to share these useful algorithms in MolAICal. I carried out the molecular generation (-denovo grow) using your example in the 000-quickStart, but these results, gene…
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* RNA-level predictions: free energy changes associated with nucleotide changes within a window (X bp before, X bp after) a nucleotide change; screen for RNAse targets within sequences (not sure if th…
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Several laboratories would like to use YANK for computing free energy differences upon protein mutations, either for peptide ligands or protein targets.
This functionality would require a way to modi…
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We need to settle on a pattern for defining receptor activities. This may provide a good starting point for patterns for other compound functions. This ticket discusses possible patterns.
Like all …
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Hello,
I have used AutoDock-vina (vina scoring function) for docking a ligand inside a target which I have the experimental result. The docking result is not aligned with the experimental result even…
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Thank you for this nice library!
I'm have a question re fixing 'broken' Mols by inferring the correct valences and charges that I was hoping `datamol` could fix for me.
If I load NAP structures …
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[ASAP-0015381](https://github.com/StructuralGenomicsConsortium/CNP25-CHIKV-nsP3-Macrodomain/assets/133207721/fca7cc25-1a3e-4edc-8abf-217449838c4c) is One of the ASAP potent inhibitors vis SARS-CoV-2-N…
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Ryan's latest A71EV2A upload (July 10th 2024 on staging) includes four covalent fragments: x1775, x1776, x1778, x1779 that are not showing as covalently bound to the Cys110 protein residue.
@boriskov…
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Parent issue in the roadmap: https://github.com/xchem/fragalysis-backend/issues/197
Significant actions of the user shall be tracked.
Tracked shall be following actions:
1. Loaded target
2. Si…
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this is a fun one, here's the error:
```
Traceback (most recent call last):
File "/home/paynea/miniforge3/envs/asapdiscovery/bin/asap-docking", line 8, in
sys.exit(docking())
File "/lila…